GENERAL INFO

Title: 000174174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.793247104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5116 -1.8544 -0.4462 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2693 -141.4555 -118.4930 1.6792 1.4266 -4.8352

JOB |

Energies

Energy Value Units
SCF Done: -940.793211624 Eh
Zero-point correction 0.370648 Eh
Thermal correction to Energy 0.390385 Eh
Thermal correction to Enthalpy 0.391329 Eh
Thermal correction to Gibbs Free Energy 0.320299 Eh
Sum of electronic and zero-point Energies -940.422564 Eh
Sum of electronic and thermal Energies -940.402827 Eh
Sum of electronic and thermal Enthalpies -940.401883 Eh
Sum of electronic and thermal Free Energies -940.472913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5234 -1.7920 0.6080 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8898 -140.0239 -119.9973 1.5586 0.1112 7.3782

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